Add further restrictions on SOS-MP2

cp2k · Jul 5, 2019 · 3c88194 · 3c88194
1 parent f8e055b
commit 3c88194
Showing 1 changed file with 5 additions and 0 deletions.
diff --git a/src/mp2_gpw.F b/src/mp2_gpw.F
@@ -259,6 +259,11 @@ SUBROUTINE mp2_gpw_main(qs_env, mp2_env, Emp2, Emp2_Cou, Emp2_EX, Emp2_S, Emp2_T
       my_do_ri_sos_laplace_mp2 = .FALSE.
       IF (PRESENT(do_ri_sos_laplace_mp2)) my_do_ri_sos_laplace_mp2 = do_ri_sos_laplace_mp2
 
+      ! GW and SOS-MP2 cannot be used together
+      IF (my_do_ri_sos_laplace_mp2) THEN
+         CPASSERT(.NOT. (mp2_env%ri_rpa_im_time%do_gw_im_time .OR. mp2_env%ri_rpa%do_ri_g0w0))
+      END IF
+
       ! check if we want to do imaginary time
       do_im_time = mp2_env%do_im_time
       do_dbcsr_t = mp2_env%ri_rpa_im_time%do_dbcsr_t